(6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C26H33N5OS — CID 137236279

IUPAC(6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(N(CCC)CCC)cc2)C(=O)N1
InChIInChI=1S/C26H33N5OS/c1-4-7-18-33-26-28-25(32)23-21-10-8-9-11-22(21)27-24(31(23)29-26)19-12-14-20(15-13-19)30(16-5-2)17-6-3/h8-15,24H,4-7,16-18H2,1-3H3,(H,28,29,32)/t24-/m1/s1
InChIKeyFGDCIHWYYHNQKP-XMMPIXPASA-N
MW463.65 g/mol
LogP3.99
Rot. Bonds9

About (6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236279) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is (6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236279
Molecular FormulaC26H33N5OS
Molecular Weight463.65 g/mol
Exact Mass463.24
IUPAC Name(6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(N(CCC)CCC)cc2)C(=O)N1
InChIInChI=1S/C26H33N5OS/c1-4-7-18-33-26-28-25(32)23-21-10-8-9-11-22(21)27-24(31(23)29-26)19-12-14-20(15-13-19)30(16-5-2)17-6-3/h8-15,24H,4-7,16-18H2,1-3H3,(H,28,29,32)/t24-/m1/s1
InChIKeyFGDCIHWYYHNQKP-XMMPIXPASA-N
XLogP3.99
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236279) is (6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(N(CCC)CCC)cc2)C(=O)N1.
What is the InChIKey of (6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FGDCIHWYYHNQKP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33N5OS/c1-4-7-18-33-26-28-25(32)23-21-10-8-9-11-22(21)27-24(31(23)29-26)19-12-14-20(15-13-19)30(16-5-2)17-6-3/h8-15,24H,4-7,16-18H2,1-3H3,(H,28,29,32)/t24-/m1/s1.
What are the key properties of (6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 463.65 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).